PubChemLite - Chembl90351 (C26H32Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN(CC2=CN=CN2)S(=O)(=O)C3=CC=C(C=C3)CNCCC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H32Cl2N4O2S/c27-23-9-8-22(26(28)14-23)12-13-29-15-20-6-10-25(11-7-20)35(33,34)32(18-24-16-30-19-31-24)17-21-4-2-1-3-5-21/h6-11,14,16,19,21,29H,1-5,12-13,15,17-18H2,(H,30,31)

InChIKey

PSWYHQCKXJITGM-UHFFFAOYSA-N

Compound name

N-(cyclohexylmethyl)-4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	535.16958	224.0
[M+Na]+	557.15152	227.2
[M-H]-	533.15502	232.0
[M+NH4]+	552.19612	229.1
[M+K]+	573.12546	218.8
[M+H-H2O]+	517.15956	213.6
[M+HCOO]-	579.16050	226.7
[M+CH3COO]-	593.17615	229.0
[M+Na-2H]-	555.13697	221.5
[M]+	534.16175	225.9
[M]-	534.16285	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.16958

224.0

[M+Na]+

557.15152

227.2

[M-H]-

533.15502

232.0

[M+NH4]+

552.19612

229.1

[M+K]+

573.12546

218.8

[M+H-H2O]+

517.15956

213.6

[M+HCOO]-

579.16050

226.7

[M+CH3COO]-

593.17615

229.0

[M+Na-2H]-

555.13697

221.5

[M]+

534.16175

225.9

[M]-

534.16285

225.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl90351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe